3,4-dimethoxy-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)benzamide

• ChemBase编号: 224127
• 分子式: C29H28N2O7
• 平均质量: 516.54182
• 单一同位素质量: 516.18965125
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)c2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ccc(cc1)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C29H28N2O7/c1-31-12-11-18-13-25-28(38-16-37-25)27(36-4)21(18)15-22(31)26(32)17-5-8-20(9-6-17)30-29(33)19-7-10-23(34-2)24(14-19)35-3/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,33)
• InChIKey: JWGCBIZYKKYVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)benzamide
• IUPAC传统名: 3,4-dimethoxy-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)benzamide

登记号

• PubChem SID: 164280037
• PubChem CID: 51052114

理论计算性质

• Acid pKa: 11.4404745
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.8271651
• LogD (pH = 7.4): 3.832008
• Log P: 3.832108
• 摩尔折射率: 144.5708 cm^3
• 极化性: 53.832314 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds